N-[2-[[[6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide

C28H30F4N6O4S — CID 138677543

About N-[2-[[[6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide

N-[2-[[[6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide (PubChem CID 138677543) has the molecular formula C28H30F4N6O4S and a molecular weight of 622.65 g/mol. Its IUPAC name is N-[2-[[[6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[[6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide
• PubChem CID: 138677543
• Molecular Formula: C28H30F4N6O4S
• Molecular Weight: 622.65 g/mol
• Exact Mass: 622.20
• IUPAC Name: N-[2-[[[6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide
• SMILES: COc1cc(CC(F)(F)F)c(-c2nc(NCc3ccccc3N(C)S(C)(=O)=O)c3cnn(C4CCCCO4)c3n2)cc1F
• InChI: InChI=1S/C28H30F4N6O4S/c1-37(43(3,39)40)22-9-5-4-8-17(22)15-33-25-20-16-34-38(24-10-6-7-11-42-24)27(20)36-26(35-25)19-13-21(29)23(41-2)12-18(19)14-28(30,31)32/h4-5,8-9,12-13,16,24H,6-7,10-11,14-15H2,1-3H3,(H,33,35,36)
• InChIKey: PFZFNHCOERFZEB-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.65
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide?

The IUPAC name of N-[2-[[[6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide (CID 138677543) is N-[2-[[[6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[2-[[[6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[2-[[[6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide is COc1cc(CC(F)(F)F)c(-c2nc(NCc3ccccc3N(C)S(C)(=O)=O)c3cnn(C4CCCCO4)c3n2)cc1F.

What is the InChIKey of N-[2-[[[6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide?

The InChIKey is PFZFNHCOERFZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N6O4S/c1-37(43(3,39)40)22-9-5-4-8-17(22)15-33-25-20-16-34-38(24-10-6-7-11-42-24)27(20)36-26(35-25)19-13-21(29)23(41-2)12-18(19)14-28(30,31)32/h4-5,8-9,12-13,16,24H,6-7,10-11,14-15H2,1-3H3,(H,33,35,36).

What are the key properties of N-[2-[[[6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide?

N-[2-[[[6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide has a molecular weight of 622.65 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[[6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 138677543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).